CID 16076100

Chembl215001

Structural Information

Molecular Formula

C₁₉H₂₄O₄

SMILES

C1CCC(CC1)C2(CC(=O)CC(=O)O2)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C19H24O4/c20-16-8-6-14(7-9-16)10-11-19(15-4-2-1-3-5-15)13-17(21)12-18(22)23-19/h6-9,15,20H,1-5,10-13H2

InChIKey

RZZODQPBBSDUQY-UHFFFAOYSA-N

Compound name

6-cyclohexyl-6-[2-(4-hydroxyphenyl)ethyl]oxane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 316.16745 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	317.174726	175.5
[M+Na]+	339.156668	178.9
[M-H]-	315.160174	183.1
[M+NH4]+	334.201273	189.1
[M+K]+	355.130608	176.2
[M+H-H2O]+	299.164710	167.2
[M+HCOO]-	361.165651	189.7
[M+CH3COO]-	375.181301	202.6
[M+Na-2H]-	337.142116	176.8
[M]+	316.16690142	169.8
[M]-	316.16799858	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe